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- ChemComp-91A: 6-[(2R)-1-amino-4-methylpentan-2-yl]-3-(pyridin-3-yl)-5,6-dihydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: 91A
NameName: 6-[(2R)-1-amino-4-methylpentan-2-yl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one

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Chemical information

Composition
Formula: C18H23N3OS / Number of atoms: 46 / Formula weight: 329.46 / Formal charge: 0
Others

5v6w
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 91A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5V6W
History
Create componentMar 27, 2017
Initial releaseAug 19, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01C(C(N2CCc3c(c1cccnc1)csc3C2=O)CN)C(C)C
CACTVS 3.385CC(C)C[CH](CN)N1CCc2c(scc2c3cccnc3)C1=O
OpenEye OEToolkits 2.0.6CC(C)CC(CN)N1CCc2c(csc2C1=O)c3cccnc3

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](CN)N1CCc2c(scc2c3cccnc3)C1=O
OpenEye OEToolkits 2.0.6CC(C)C[C@H](CN)N1CCc2c(csc2C1=O)c3cccnc3

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InChI

InChI 1.03InChI=1S/C18H23N3OS/c1-12(2)8-14(9-19)21-7-5-15-16(11-23-17(15)18(21)22)13-4-3-6-20-10-13/h3-4,6,10-12,14H,5,7-9,19H2,1-2H3/t14-/m1/s1

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InChIKey

InChI 1.03QWOFHSCQDREXBV-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[(2R)-1-amino-4-methylpentan-2-yl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one
OpenEye OEToolkits 2.0.66-[(2~{R})-1-azanyl-4-methyl-pentan-2-yl]-3-pyridin-3-yl-4,5-dihydrothieno[2,3-c]pyridin-7-one

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PDB entries

Showing all 1 items

PDB-6wl6:
Cocomplex structure of Deoxyhypusine synthase with inhibitor 6-[(2R)-1-AMINO-4-METHYLPENTAN-2-YL]-3-(PYRIDIN-3-YL)-4H,5H,6H,7H-THIENO[2,3-C]PYRIDIN-7-ONE

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